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Compound Detail

CHEMBL4796878

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CC(C)COC(=O)N1c2ccccc2NC(=O)[C@@H]1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4796878
Phase Preclinical
Structure Type MOL
InChI Key CHILTJQKWSSOCV-JTQLQIEISA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

262.3
MW (Da)
2.63
ALogP
3
HBA
1
HBD
58.6
PSA (Ų)
0.89
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H18N2O3
MW 262.31
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness -0.41

Activity Summary

EC50 1 meas. best 5.8
IC50 1 meas. best 4.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 5.8 5.8 1576.0 1
Unchecked
CHEMBL612545
 IC50 4.19 4.19 64000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 1576.0 nM 5.8 Anti-HIV-1 activity against HTLV-3B infected in human MT2 cells assessed as redu... 31893549
Unchecked IC50 = 64000.0 nM 4.19 Inhibition of wild type recombinant HIV-1 subtype B BH10 p66/p51 reverse transcr... 31893549

Literature References

PubMed DOI Target Context # Activities
31893549 10.1016/j.ejmech.2019.111987 Unchecked 7
31893549 10.1016/j.ejmech.2019.111987 MT2 1

Data from ChEMBL 36 via Core Engine